Structure of PDB 2y41 Chain A Binding Site BS01

Receptor Information
>2y41 Chain A (length=346) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAF
GEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDL
FANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEA
EAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTV
EEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASV
LPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLE
HAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA
Ligand information
Ligand IDIPM
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(C(=O)O)O)C(=O)O
FormulaC7 H12 O5
Name3-ISOPROPYLMALIC ACID
ChEMBLCHEMBL376564
DrugBank
ZINCZINC000000902052
PDB chain2y41 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y41 Atomic Level Description of the Domain Closure in a Dimeric Enzyme: Thermus Thermophilus 3-Isopropylmalate Dehydrogenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R94 R104 R132 Y139 D241
Binding residue
(residue number reindexed from 1)		R95 R105 R133 Y140 D242
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y139 K185 D217 D241 D245
Catalytic site (residue number reindexed from 1) Y140 K186 D218 D242 D246
Enzyme Commision number 1.1.1.85: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0009098 L-leucine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2y41, PDBe:2y41, PDBj:2y41
PDBsum2y41
PubMed21387033
UniProtQ5SIY4|LEU3_THET8 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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